ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate

C21H20F3N3O5 — CID 4652637

IUPACethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3N3O5/c1-2-31-20(30)13-32-17-8-6-14(7-9-17)12-25-27-19(29)11-18(28)26-16-5-3-4-15(10-16)21(22,23)24/h3-10,12H,2,11,13H2,1H3,(H,26,28)(H,27,29)
InChIKeyALFFFHSVGYRIFV-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.13
Rot. Bonds9

About ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4652637) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4652637
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Nameethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3N3O5/c1-2-31-20(30)13-32-17-8-6-14(7-9-17)12-25-27-19(29)11-18(28)26-16-5-3-4-15(10-16)21(22,23)24/h3-10,12H,2,11,13H2,1H3,(H,26,28)(H,27,29)
InChIKeyALFFFHSVGYRIFV-UHFFFAOYSA-N
XLogP3.13
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3425498
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide
CID 126159130
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3637819
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 126173937
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 4652637) is ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is ALFFFHSVGYRIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-2-31-20(30)13-32-17-8-6-14(7-9-17)12-25-27-19(29)11-18(28)26-16-5-3-4-15(10-16)21(22,23)24/h3-10,12H,2,11,13H2,1H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 451.40 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4652637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).